KBY

N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine

Created: 2018-11-19
Last modified:  2019-06-26

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Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count1
Bond Count91
Aromatic Bond Count18
2D diagram of KBY
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Chemical Component Summary

NameN-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
Systematic Name (OpenEye OEToolkits)2-[[(3~{R})-4-(4-~{tert}-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]phenyl]carbonylamino]butanoyl]amino]ethanoic acid
FormulaC34 H43 N3 O7 S2
Molecular Weight669.851
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC(=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(=O)=O
SMILESCACTVS3.385COc1ccc(Sc2ccc(cc2C(=O)N[CH](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=O)N(C)C(C)C)cc1
SMILESOpenEye OEToolkits2.0.6CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)NC(Cc2ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC
Canonical SMILESCACTVS3.385 COc1ccc(Sc2ccc(cc2C(=O)N[C@@H](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=O)N(C)C(C)C)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)N[C@H](Cc2ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC
InChIInChI1.03 InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1
InChIKeyInChI1.03 POBZRCRFILRWTQ-RUZDIDTESA-N

Related Resource References

Resource NameReference
PubChem 138454256